| 4:48:54 PM PST - Mon, Nov 4th 2013 |
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Hi Daniil,
This memory issue is definitely related to problems trying to allocate a global array. So running it on 1 core with an extended memory limit is not going to help. The global array that the program tries to allocate has a size of 3*nat*nbf*nbf double precision numbers where nat is the number of atoms and nbf is the number of basis functions. To accommodate such an array you'll need to make sure that the global portion of you memory setting is as large as possible. Your memory specification equates to 150 mw stack, 150 mw heap and 300 mw global memory. Heap memory is actually used very little so you should be able to reduce that considerably (say reduce that to 50 mw), and the stack memory can also be reduced a bit. Otherwise you should increase the global section as much as possible. Note that all these memory settings are per process. With 14 cores and 24 GB you should be able to get 1.5 GB per process. Putting most of that into the global memory section might get you there.
Huub
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